Software tools for molecular-level kinetic modeling of refinery and petrochemical reactors

Molecule-Based kinetic Models (MBM) are being developed for the complex chemistries in the petroleum refining industry to predict product properties as a function of chemical process conditions. Molecule-based models can receive reactivity information as input from ab initio and/or semi-empirical quantum chemical calculations, use it in the solution of the kinetics model that provides global rates and selectivities, and in turn provide this kinetics information for a full process simulation. Recent work has led to the development of an automated capability to model development following the four conceptual steps. These steps include simulation of feedstock structure casts the modeling problem in molecular terms, the model equations are then built and coded on the computer, reactivity information is then organized in terms of quantitative linear free energy relationships, and the solution of this chemical reaction network provides a prediction of the molecular composition, which is then organized into any desired commercially relevant outputs. This is an abstract of a paper presented at the Proceedings 26th Saudi Japan Annual Symposium Technology in Petroleum Refining & Petrochemicals (KFUPM Dhahran, Saudi Arabia 11/7-8/2016).